Information card for entry 2208006

Structure parameters

• Chemical name: bis(3-benzylpentane-2,4-dionato)(nicotinamide)copper(II)
• Formula: C30 H32 Cu N2 O5
• Calculated formula: C30 H32 Cu N2 O5
• SMILES: [Cu]12(OC(=C(C(=[O]1)C)Cc1ccccc1)C)(OC(=C(C(=[O]2)C)Cc1ccccc1)C)[n]1cc(ccc1)C(=O)N
• Title of publication: Hydrogen-bond-driven self-assembly of bis(3-benzylpentane-2,4-dionato)(nicotinamide)copper(II) in the solid state
• Authors of publication: Nenad Judaš; Branko Kaitner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m241 - m243
• a: 12.3775 ± 0.0018 Å
• b: 22.5695 ± 0.0019 Å
• c: 10.0534 ± 0.0012 Å
• α: 90°
• β: 93.018 ± 0.008°
• γ: 90°
• Cell volume: 2804.6 ± 0.6 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes